5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 128352
• Molecular Formular: C4H4ClNOS
• Molecular Mass: 149.59866
• Monoisotopic Mass: 148.97021243
• SMILES: Clc1sn(c(=O)c1)C
• Canonical SMILES: Cn1sc(cc1=O)Cl
• InChI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
• InChIKey: DHNRXBZYEKSXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: methylchloroisothiazolinone
• Synonyms: 2-Methyl-5-chloro-3-isothiazolone; 2-Methyl-5-chloroisothiazolin-3-one; A 33; Bioace; HS 818; Kathon CG 5243; Kathon IXE; 5-Chloro-2-methyl-3-isothiazolone; 5-Chloro-2-methyl-4-isothiazolin-3-one; 5-Chloro-2-methyl-3(2H)-isothiazolone; 5-Chloro-2-methyl-4-isothiazolin-3-one solution; Chloromethylisothiazolinone; Chloromethylisothiazolone; Methylchloroisothiazolinone; Methylchloroisothiazolone; CMI; CMIT; MCI; MCIT; Methylchloroisothiazolinone; 5-氯-2-甲基-3(2H)-异噻唑酮; 5-氯-2-甲基-4-异噻唑啉-3-酮 溶液

Database IDs

• CAS Number: 26172-55-4
• MDL Number: MFCD00792550
• Beilstein Number: 1210149
• PubChem SID: 24845010; 162222660
• PubChem CID: 33344
• CHEBI ID: 53621
• Chemspider ID: 30800
• Unique Ingredient Identifier: DEL7T5QRPN
• Wikipedia Title: Methylchloroisothiazolinone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3513124
• LogD (pH = 7.4): 1.3513124
• Log P: 1.3513124
• Molar Refractivity: 44.5193 cm^3
• Polarizability: 13.3460655 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; miscible with in water
• Apperance: colorless liquid; Yellow Solid
• Melting Point: 42-45°C
• Density: 1.02 g/cm3, liquid
• Refractive Index: n20/D 1.378

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1760
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-42/43; R23/24/25 R34 R43 R50/53
• Safety Statements: (S2) S26 S28 S36/37/39 S45 S60 S61; 23-26-36/37-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 98%
• Concentration: ~1.2% in H2O
• Impurities: ~0.3% 2-methyl-4-isothiazolin-3-one; ~1% magnesium chloride; ~25% magnesium nitrate
• Empirical Formula (Hill Notation): C4H4ClNOS

DETAILS

Sigma Aldrich - 00344

Frequently Asked Questions
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Toronto Research Chemicals - C369235

A isothiazolidin-3-one derivative as antimicrobial. It was tested for inhibition of PCAF activity. 5-Chloroisothiazolinones showed the most potent inhibition of PCAF.

REFERENCES

• Sadhale, P.P., et al.: J. Biol. Chem., 279, 33716 (2004)
• Thomsen, R., et al.: J. Med. Chem., 49, 3315 (2004)